Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions-Reference-Cited by-同舟云学术

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Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions

Published:2024-06-19 Issue:13 Volume:64 Page:5063-5076
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Hahn David F.¹^ORCID,Gapsys Vytautas¹²^ORCID,de Groot Bert L.²^ORCID,Mobley David L.³⁴^ORCID,Tresadern Gary¹^ORCID

Affiliation:

1. Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, Beerse 2340, Belgium

2. Computational Biomolecular Dynamics Group, Max Planck Institute for Multidisciplinary Sciences, Am Fassberg 11, Göttingen 37077, Germany

3. Department of Chemistry, University of California, Irvine, California 92697, United States

4. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c00417

Reference106 articles.

1. Rigorous Free Energy Simulations in Virtual Screening

2. Perspective: Alchemical free energy calculations for drug discovery

3. Best Practices for Alchemical Free Energy Calculations [Article v1.0]

4. GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design

5. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

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